4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium

C30H60NO4+ — CID 88684220

IUPAC4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCCC(=O)O)OC(=O)CC
InChIInChI=1S/C30H59NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(35-30(34)6-2)27-31(3,4)26-23-22-25-29(32)33/h28H,5-27H2,1-4H3/p+1
InChIKeyBHHVFCLOLOSIID-UHFFFAOYSA-O
MW498.81 g/mol
LogP8.29
Rot. Bonds26

About 4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium

4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium (PubChem CID 88684220) has the molecular formula C30H60NO4+ and a molecular weight of 498.81 g/mol. Its IUPAC name is 4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium.

Molecular Properties

Compound Name4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium
PubChem CID88684220
Molecular FormulaC30H60NO4+
Molecular Weight498.81 g/mol
Exact Mass498.45
IUPAC Name4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCCC(=O)O)OC(=O)CC
InChIInChI=1S/C30H59NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(35-30(34)6-2)27-31(3,4)26-23-22-25-29(32)33/h28H,5-27H2,1-4H3/p+1
InChIKeyBHHVFCLOLOSIID-UHFFFAOYSA-O
XLogP8.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium
CID 88682003
6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate
CID 88681860
4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate
CID 88682002
3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium
CID 88681914
3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium
CID 88682352
carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium
CID 88682410
2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium
CID 88682437
2-acetyloxydecyl-dimethyl-octylazanium
CID 88514378
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026

Frequently Asked Questions

What is the IUPAC name of 4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium?
The IUPAC name of 4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium (CID 88684220) is 4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium.
What is the SMILES notation for 4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium?
The canonical SMILES for 4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium is CCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCCC(=O)O)OC(=O)CC.
What is the InChIKey of 4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium?
The InChIKey is BHHVFCLOLOSIID-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H59NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(35-30(34)6-2)27-31(3,4)26-23-22-25-29(32)33/h28H,5-27H2,1-4H3/p+1.
What are the key properties of 4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium?
4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium has a molecular weight of 498.81 g/mol, XLogP of 8.29, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium is sourced from PubChem (CID 88684220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).